HEADER GLYCOPEPTIDE ANTIBIOTIC 16-NOV-90 1VAN 1VAN 2 COMPND VANCOMYCIN COMPLEX WITH L-LYS-D-ALA-D-ALA (THEORETICAL 1VAN 3 COMPND 2 MODEL) 1VAN 4 SOURCE VANCOMYCIN: (STREPTOMYCES SP., STRAIN R61); 1VAN 5 SOURCE 2 PEPTIDE: SYNTHETIC 1VAN 6 EXPDTA THEORETICAL MODEL 1VAN 7 AUTHOR J.R.KNOX 1VAN 8 REVDAT 1 31-JAN-94 1VAN 0 1VAN 9 JRNL AUTH J.R.KNOX,R.F.PRATT 1VAN 10 JRNL TITL DIFFERENT MODES OF VANCOMYCIN AND 1VAN 11 JRNL TITL 2 D-*ALANYL-*D-*ALANINE PEPTIDASE BINDING TO CELL 1VAN 12 JRNL TITL 3 WALL PEPTIDE AND A POSSIBLE ROLE FOR THE VANCOMYCIN 1VAN 13 JRNL TITL 4 RESISTANCE PROTEIN 1VAN 14 JRNL REF ANTIMICROB.AGENTS V. 34 1342 1990 1VAN 15 JRNL REF 2 CHEMOTHER. 1VAN 16 JRNL REFN ASTM AMACCQ US ISSN 7066-4804 754 1VAN 17 REMARK 1 1VAN 18 REMARK 1 REFERENCE 1 1VAN 19 REMARK 1 AUTH J.A.KELLY,J.R.KNOX,H.ZHAO,J.-*M.FRERE,J.-*M.GHUYSEN 1VAN 20 REMARK 1 TITL CRYSTALLOGRAPHIC MAPPING OF BETA-*LACTAMS BOUND TO 1VAN 21 REMARK 1 TITL 2 A D-*ALANYL-*D-*ALANINE PEPTIDASE TARGET ENZYME 1VAN 22 REMARK 1 REF J.MOL.BIOL. V. 209 281 1989 1VAN 23 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 1VAN 24 REMARK 2 1VAN 25 REMARK 2 RESOLUTION. NOT APPLICABLE. SEE REMARK 4. 1VAN 26 REMARK 3 1VAN 27 REMARK 3 REFINEMENT. NONE. 1VAN 28 REMARK 4 1VAN 29 REMARK 4 THE COORDINATES IN THIS ENTRY REPRESENT A MODEL STRUCTURE. 1VAN 30 REMARK 4 PROTEIN DATA BANK CONVENTIONS REQUIRE THAT *CRYST1* AND 1VAN 31 REMARK 4 *SCALE* RECORDS BE INCLUDED, BUT THE VALUES ON THESE 1VAN 32 REMARK 4 RECORDS ARE MEANINGLESS. 1VAN 33 REMARK 5 1VAN 34 REMARK 5 THIS ENTRY CONSISTS OF TWO COMPONENTS: THE TRIPEPTIDE 1VAN 35 REMARK 5 L-LYS-D-ALA-D-ALA WHICH IS LABELLED CHAIN *P*, AND 1VAN 36 REMARK 5 VANCOMYCIN (VAN) WITH ITS BOUND SUGAR. SEE FIGURE 3B IN 1VAN 37 REMARK 5 THE JRNL REFERENCE ABOVE. 1VAN 38 SEQRES 1 P 3 LYS ALA ALA 1VAN 39 FTNOTE 1 1VAN 40 FTNOTE 1 RESIDUES ALA P 2 AND ALA P 3 ARE D AMINO ACIDS. 1VAN 41 HET VAN 4 101 VANCOMYCIN 1VAN 42 FORMUL 2 VAN C66 H74 N9 O24 CL2 1VAN 43 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 1VAN 44 ORIGX1 1.000000 0.000000 0.000000 0.00000 1VAN 45 ORIGX2 0.000000 1.000000 0.000000 0.00000 1VAN 46 ORIGX3 0.000000 0.000000 1.000000 0.00000 1VAN 47 SCALE1 1.000000 0.000000 0.000000 0.00000 1VAN 48 SCALE2 0.000000 1.000000 0.000000 0.00000 1VAN 49 SCALE3 0.000000 0.000000 1.000000 0.00000 1VAN 50 ATOM 1 N LYS P 1 17.961 -18.123 40.583 1.00 0.00 1VAN 51 ATOM 2 CA LYS P 1 18.204 -16.802 39.955 1.00 0.00 1VAN 52 ATOM 3 C LYS P 1 16.948 -15.949 40.045 1.00 0.00 1VAN 53 ATOM 4 O LYS P 1 15.840 -16.467 40.154 1.00 0.00 1VAN 54 ATOM 5 CB LYS P 1 18.807 -16.861 38.555 1.00 0.00 1VAN 55 ATOM 6 CG LYS P 1 19.258 -15.496 37.969 1.00 0.00 1VAN 56 ATOM 7 CD LYS P 1 19.877 -15.605 36.545 1.00 0.00 1VAN 57 ATOM 8 CE LYS P 1 20.326 -14.253 35.939 1.00 0.00 1VAN 58 ATOM 9 NZ LYS P 1 20.907 -14.377 34.583 1.00 0.00 1VAN 59 ATOM 10 N ALA P 2 17.148 -14.638 40.065 1.00 0.00 1 1VAN 60 ATOM 11 CA ALA P 2 16.049 -13.686 40.145 1.00 0.00 1 1VAN 61 ATOM 12 C ALA P 2 16.502 -12.491 40.978 1.00 0.00 1 1VAN 62 ATOM 13 O ALA P 2 17.442 -11.786 40.607 1.00 0.00 1 1VAN 63 ATOM 14 CB ALA P 2 15.601 -13.240 38.766 1.00 0.00 1 1VAN 64 ATOM 15 N ALA P 3 15.794 -12.256 42.063 1.00 0.00 1 1VAN 65 ATOM 16 CA ALA P 3 16.045 -11.175 43.005 1.00 0.00 1 1VAN 66 ATOM 17 C ALA P 3 14.864 -10.209 43.004 1.00 0.00 1 1VAN 67 ATOM 18 O ALA P 3 15.110 -8.981 42.899 1.00 0.00 1 1VAN 68 ATOM 19 CB ALA P 3 16.287 -11.715 44.402 1.00 0.00 1 1VAN 69 ATOM 20 OXT ALA P 3 13.730 -10.709 43.070 1.00 0.00 1 1VAN 70 TER 21 ALA P 3 1VAN 71 HETATM 22 C1 VAN 4 15.254 -6.133 40.503 1.00 0.00 1VAN 72 HETATM 23 N2 VAN 4 13.779 -6.072 40.390 1.00 0.00 1VAN 73 HETATM 24 C3 VAN 4 13.007 -7.184 40.987 1.00 0.00 1VAN 74 HETATM 25 C6 VAN 4 11.945 -7.764 40.026 1.00 0.00 1VAN 75 HETATM 26 C7 VAN 4 12.510 -8.723 38.956 1.00 0.00 1VAN 76 HETATM 27 C8 VAN 4 12.026 -10.147 39.258 1.00 0.00 1VAN 77 HETATM 28 C9 VAN 4 14.040 -8.744 38.864 1.00 0.00 1VAN 78 HETATM 29 C4 VAN 4 12.389 -6.681 42.292 1.00 0.00 1VAN 79 HETATM 30 O5 VAN 4 11.445 -5.895 42.272 1.00 0.00 1VAN 80 HETATM 31 N10 VAN 4 12.950 -7.114 43.418 1.00 0.00 1VAN 81 HETATM 32 C11 VAN 4 12.520 -6.757 44.762 1.00 0.00 1VAN 82 HETATM 33 C14 VAN 4 13.712 -6.784 45.749 1.00 0.00 1VAN 83 HETATM 34 O15 VAN 4 14.893 -6.471 45.028 1.00 0.00 1VAN 84 HETATM 35 C16 VAN 4 13.913 -8.038 46.601 1.00 0.00 1VAN 85 HETATM 36 C17 VAN 4 12.980 -8.351 47.610 1.00 0.00 1VAN 86 HETATM 37 C19 VAN 4 13.137 -9.506 48.397 1.00 0.00 1VAN 87 HETATM 38 CL2 VAN 4 11.875 -9.940 49.551 1.00 0.00 1VAN 88 HETATM 39 C21 VAN 4 14.279 -10.314 48.234 1.00 0.00 1VAN 89 HETATM 40 O22 VAN 4 14.332 -11.571 48.777 1.00 0.00 1VAN 90 HETATM 41 C20 VAN 4 15.304 -9.892 47.369 1.00 0.00 1VAN 91 HETATM 42 C18 VAN 4 15.111 -8.778 46.535 1.00 0.00 1VAN 92 HETATM 43 C12 VAN 4 11.340 -7.663 45.108 1.00 0.00 1VAN 93 HETATM 44 O13 VAN 4 10.337 -7.199 45.645 1.00 0.00 1VAN 94 HETATM 45 N24 VAN 4 11.434 -8.937 44.716 1.00 0.00 1VAN 95 HETATM 46 C25 VAN 4 10.288 -9.817 44.557 1.00 0.00 1VAN 96 HETATM 47 C28 VAN 4 9.852 -9.808 43.087 1.00 0.00 1VAN 97 HETATM 48 C29 VAN 4 8.788 -10.868 42.819 1.00 0.00 1VAN 98 HETATM 49 O30 VAN 4 9.066 -11.889 42.201 1.00 0.00 1VAN 99 HETATM 50 N31 VAN 4 7.562 -10.638 43.279 1.00 0.00 1VAN 100 HETATM 51 C26 VAN 4 10.623 -11.236 44.992 1.00 0.00 1VAN 101 HETATM 52 O27 VAN 4 9.831 -11.840 45.712 1.00 0.00 1VAN 102 HETATM 53 N32 VAN 4 11.761 -11.779 44.543 1.00 0.00 1VAN 103 HETATM 54 C33 VAN 4 12.084 -13.183 44.756 1.00 0.00 1VAN 104 HETATM 55 C36 VAN 4 13.252 -13.304 45.734 1.00 0.00 1VAN 105 HETATM 56 C38 VAN 4 13.171 -12.604 46.950 1.00 0.00 1VAN 106 HETATM 57 C40 VAN 4 14.277 -12.545 47.815 1.00 0.00 1VAN 107 HETATM 58 C41 VAN 4 15.407 -13.340 47.548 1.00 0.00 1VAN 108 HETATM 59 O42 VAN 4 16.529 -13.243 48.316 1.00 0.00 1VAN 109 HETATM 60 C39 VAN 4 15.436 -14.176 46.418 1.00 0.00 1VAN 110 HETATM 61 C37 VAN 4 14.382 -14.113 45.479 1.00 0.00 1VAN 111 HETATM 62 C34 VAN 4 12.326 -13.853 43.406 1.00 0.00 1VAN 112 HETATM 63 O35 VAN 4 13.085 -13.344 42.580 1.00 0.00 1VAN 113 HETATM 64 N43 VAN 4 11.742 -15.042 43.234 1.00 0.00 1VAN 114 HETATM 65 C44 VAN 4 12.361 -16.122 42.493 1.00 0.00 1VAN 115 HETATM 66 C47 VAN 4 11.751 -16.292 41.112 1.00 0.00 1VAN 116 HETATM 67 C48 VAN 4 12.585 -16.189 39.986 1.00 0.00 1VAN 117 HETATM 68 C50 VAN 4 12.230 -16.815 38.776 1.00 0.00 1VAN 118 HETATM 69 C52 VAN 4 10.969 -17.428 38.656 1.00 0.00 1VAN 119 HETATM 70 O53 VAN 4 10.608 -18.054 37.500 1.00 0.00 1VAN 120 HETATM 71 C51 VAN 4 10.060 -17.372 39.727 1.00 0.00 1VAN 121 HETATM 72 C49 VAN 4 10.458 -16.831 40.962 1.00 0.00 1VAN 122 HETATM 73 C45 VAN 4 12.176 -17.383 43.347 1.00 0.00 1VAN 123 HETATM 74 O46 VAN 4 11.293 -17.387 44.204 1.00 0.00 1VAN 124 HETATM 75 N54 VAN 4 12.972 -18.439 43.180 1.00 0.00 1VAN 125 HETATM 76 C55 VAN 4 14.101 -18.572 42.275 1.00 0.00 1VAN 126 HETATM 77 C58 VAN 4 15.210 -19.328 43.008 1.00 0.00 1VAN 127 HETATM 78 O59 VAN 4 14.644 -20.461 43.641 1.00 0.00 1VAN 128 HETATM 79 C60 VAN 4 15.872 -18.417 44.033 1.00 0.00 1VAN 129 HETATM 80 C61 VAN 4 15.271 -18.228 45.294 1.00 0.00 1VAN 130 HETATM 81 C63 VAN 4 15.558 -17.078 46.050 1.00 0.00 1VAN 131 HETATM 82 C65 VAN 4 16.417 -16.088 45.535 1.00 0.00 1VAN 132 HETATM 83 O66 VAN 4 16.586 -14.900 46.200 1.00 0.00 1VAN 133 HETATM 84 C64 VAN 4 17.096 -16.324 44.322 1.00 0.00 1VAN 134 HETATM 85 CL6 VAN 4 18.162 -15.098 43.634 1.00 0.00 1VAN 135 HETATM 86 C62 VAN 4 16.832 -17.491 43.584 1.00 0.00 1VAN 136 HETATM 87 C56 VAN 4 13.670 -19.258 40.985 1.00 0.00 1VAN 137 HETATM 88 O57 VAN 4 12.835 -20.160 41.022 1.00 0.00 1VAN 138 HETATM 89 N68 VAN 4 14.208 -18.780 39.866 1.00 0.00 1VAN 139 HETATM 90 C69 VAN 4 13.848 -19.229 38.535 1.00 0.00 1VAN 140 HETATM 91 C72 VAN 4 13.998 -18.040 37.582 1.00 0.00 1VAN 141 HETATM 92 C73 VAN 4 13.176 -16.893 37.736 1.00 0.00 1VAN 142 HETATM 93 C75 VAN 4 13.389 -15.763 36.920 1.00 0.00 1VAN 143 HETATM 94 O79 VAN 4 12.620 -14.645 37.070 1.00 0.00 1VAN 144 HETATM 95 C76 VAN 4 14.397 -15.767 35.946 1.00 0.00 1VAN 145 HETATM 96 C77 VAN 4 15.230 -16.886 35.810 1.00 0.00 1VAN 146 HETATM 97 O78 VAN 4 16.234 -16.884 34.888 1.00 0.00 1VAN 147 HETATM 98 C74 VAN 4 15.039 -18.007 36.630 1.00 0.00 1VAN 148 HETATM 99 C70 VAN 4 14.678 -20.470 38.181 1.00 0.00 1VAN 149 HETATM 100 O71 VAN 4 14.299 -21.173 37.247 1.00 0.00 1VAN 150 HETATM 101 O80 VAN 4 15.688 -20.712 38.844 1.00 0.00 1VAN 151 HETATM 102 1C1 VAN 4 16.849 -14.325 49.162 1.00 0.00 1VAN 152 HETATM 103 1C2 VAN 4 18.184 -14.182 49.929 1.00 0.00 1VAN 153 HETATM 104 1O2 VAN 4 19.302 -14.074 48.957 1.00 0.00 1VAN 154 HETATM 105 1C3 VAN 4 18.343 -15.559 50.645 1.00 0.00 1VAN 155 HETATM 106 1O3 VAN 4 19.618 -15.460 51.386 1.00 0.00 1VAN 156 HETATM 107 1C4 VAN 4 17.159 -15.631 51.645 1.00 0.00 1VAN 157 HETATM 108 1O4 VAN 4 17.287 -17.003 52.228 1.00 0.00 1VAN 158 HETATM 109 1C5 VAN 4 15.910 -15.660 50.791 1.00 0.00 1VAN 159 HETATM 110 1O5 VAN 4 15.840 -14.416 50.076 1.00 0.00 1VAN 160 HETATM 111 1C6 VAN 4 14.649 -15.702 51.638 1.00 0.00 1VAN 161 HETATM 112 1O6 VAN 4 14.716 -14.522 52.714 1.00 0.00 1VAN 162 HETATM 113 2C1 VAN 4 20.064 -12.979 49.166 1.00 0.00 1VAN 163 HETATM 114 2C2 VAN 4 21.441 -13.127 48.410 1.00 0.00 1VAN 164 HETATM 115 2C3 VAN 4 21.242 -12.908 46.827 1.00 0.00 1VAN 165 HETATM 116 2N3 VAN 4 20.640 -14.192 46.170 1.00 0.00 1VAN 166 HETATM 117 2C3' VAN 4 22.605 -12.724 46.258 1.00 0.00 1VAN 167 HETATM 118 2C4 VAN 4 20.390 -11.719 46.534 1.00 0.00 1VAN 168 HETATM 119 2O4 VAN 4 21.148 -10.521 46.735 1.00 0.00 1VAN 169 HETATM 120 2C5 VAN 4 19.076 -11.688 47.313 1.00 0.00 1VAN 170 HETATM 121 2O5 VAN 4 19.446 -11.736 48.782 1.00 0.00 1VAN 171 HETATM 122 2C5' VAN 4 18.270 -10.415 47.170 1.00 0.00 1VAN 172 CONECT 22 23 1VAN 173 CONECT 23 22 24 1VAN 174 CONECT 24 23 25 29 1VAN 175 CONECT 25 24 26 1VAN 176 CONECT 26 25 27 28 1VAN 177 CONECT 27 26 1VAN 178 CONECT 28 26 1VAN 179 CONECT 29 24 30 31 1VAN 180 CONECT 30 29 1VAN 181 CONECT 31 29 32 1VAN 182 CONECT 32 31 33 43 1VAN 183 CONECT 33 32 34 35 1VAN 184 CONECT 34 33 1VAN 185 CONECT 35 33 36 42 1VAN 186 CONECT 36 35 37 1VAN 187 CONECT 37 36 38 39 1VAN 188 CONECT 38 37 1VAN 189 CONECT 39 37 40 41 1VAN 190 CONECT 40 39 57 1VAN 191 CONECT 41 39 42 1VAN 192 CONECT 42 35 41 1VAN 193 CONECT 43 32 44 45 1VAN 194 CONECT 44 43 1VAN 195 CONECT 45 43 46 1VAN 196 CONECT 46 45 47 51 1VAN 197 CONECT 47 46 48 1VAN 198 CONECT 48 47 49 50 1VAN 199 CONECT 49 48 1VAN 200 CONECT 50 48 1VAN 201 CONECT 51 46 52 53 1VAN 202 CONECT 52 51 1VAN 203 CONECT 53 51 54 1VAN 204 CONECT 54 53 55 62 1VAN 205 CONECT 55 54 56 61 1VAN 206 CONECT 56 55 57 1VAN 207 CONECT 57 40 56 58 1VAN 208 CONECT 58 57 59 60 1VAN 209 CONECT 59 58 102 1VAN 210 CONECT 60 58 61 83 1VAN 211 CONECT 61 55 60 1VAN 212 CONECT 62 54 63 64 1VAN 213 CONECT 63 62 1VAN 214 CONECT 64 62 65 1VAN 215 CONECT 65 64 66 73 1VAN 216 CONECT 66 65 67 72 1VAN 217 CONECT 67 66 68 1VAN 218 CONECT 68 67 69 92 1VAN 219 CONECT 69 68 70 71 1VAN 220 CONECT 70 69 1VAN 221 CONECT 71 69 72 1VAN 222 CONECT 72 66 71 1VAN 223 CONECT 73 65 74 75 1VAN 224 CONECT 74 73 1VAN 225 CONECT 75 73 76 1VAN 226 CONECT 76 75 77 87 1VAN 227 CONECT 77 76 78 79 1VAN 228 CONECT 78 77 1VAN 229 CONECT 79 77 80 86 1VAN 230 CONECT 80 79 81 1VAN 231 CONECT 81 80 82 1VAN 232 CONECT 82 81 83 84 1VAN 233 CONECT 83 60 82 1VAN 234 CONECT 84 82 85 86 1VAN 235 CONECT 85 84 1VAN 236 CONECT 86 79 84 1VAN 237 CONECT 87 76 88 89 1VAN 238 CONECT 88 87 1VAN 239 CONECT 89 87 90 1VAN 240 CONECT 90 89 91 99 1VAN 241 CONECT 91 90 92 98 1VAN 242 CONECT 92 68 91 93 1VAN 243 CONECT 93 92 94 95 1VAN 244 CONECT 94 93 1VAN 245 CONECT 95 93 96 1VAN 246 CONECT 96 95 97 98 1VAN 247 CONECT 97 96 1VAN 248 CONECT 98 91 96 1VAN 249 CONECT 99 90 100 101 1VAN 250 CONECT 100 99 1VAN 251 CONECT 101 99 1VAN 252 CONECT 102 59 103 110 1VAN 253 CONECT 103 102 104 105 1VAN 254 CONECT 104 103 113 1VAN 255 CONECT 105 103 106 107 1VAN 256 CONECT 106 105 1VAN 257 CONECT 107 105 108 109 1VAN 258 CONECT 108 107 1VAN 259 CONECT 109 107 110 111 1VAN 260 CONECT 110 102 109 1VAN 261 CONECT 111 109 112 1VAN 262 CONECT 112 111 1VAN 263 CONECT 113 104 114 121 1VAN 264 CONECT 114 113 115 1VAN 265 CONECT 115 114 116 117 118 1VAN 266 CONECT 116 115 1VAN 267 CONECT 117 115 1VAN 268 CONECT 118 115 119 120 1VAN 269 CONECT 119 118 1VAN 270 CONECT 120 118 121 122 1VAN 271 CONECT 121 113 120 1VAN 272 CONECT 122 120 1VAN 273 MASTER 21 2 1 0 0 0 0 6 121 1 101 1 1VAN 274 END 1VAN 275 .